Electron Localization | List of Frontiers open access articles

Brief Research Report

Published on 19 Mar 2026

Computational investigation of spin-resolved energy landscapes of FeC4H2+ and their astrochemical implications

in Astrochemistry

Shilpa Shajan
Krishnan Thirumoorthy

Frontiers in Chemistry

doi 10.3389/fchem.2026.1794369

376 views

Original Research

Published on 18 Nov 2021

Roles of Oxygen Vacancies in NiMoO4: A First-Principles Study

in Electrochemical Energy Storage

Yuanbin Wen
Pengcheng Wang
Xinying Ding
Xiaobo Feng
Chen Qing

Frontiers in Energy Research

doi 10.3389/fenrg.2021.793032

4,143 views
12 citations

Original Research

Published on 10 Jan 2023

A unified non-empirical strength model

in Mechanics of Materials

Xing Feng
Guangpeng Sun
Sitong Zhang
Bin Wen

Frontiers in Materials

doi 10.3389/fmats.2022.1049956

2,875 views
9 citations

Original Research

Published on 30 Nov 2020

Proton Transfer and Nitro Rotation Tuned Photoisomerization of Artificial Base Pair-ZP

in Chemical Physics and Physical Chemistry

Xixi Cui
Yu Zhao
Zhibing Li
Qingtian Meng
Changzhe Zhang

Frontiers in Chemistry

doi 10.3389/fchem.2020.605117

3,257 views
23 citations

Original Research

Published on 06 Aug 2021

Different Effects of Mg and Si Doping on the Thermal Transport of Gallium Nitride

in Energy Materials

Shaoxun Li
Linfeng Yu
Chengdong Qi
Kun Du
Guangzhao Qin
Zhihua Xiong

Frontiers in Materials

doi 10.3389/fmats.2021.725219

5,841 views
16 citations

Original Research

Published on 15 Mar 2021

Comparison Between Electride Characteristics of Li3@B40 and Li3@C60

in Catalysis and Photocatalysis

Prasenjit Das
Pratim Kumar Chattaraj

Frontiers in Chemistry

doi 10.3389/fchem.2021.638581

5,044 views
13 citations

Original Research

Published on 28 Apr 2020

The Microstructure and Electronic Properties of Yttrium Oxide Doped With Cerium: A Theoretical Insight

in Theoretical and Computational Chemistry

Meng Ju
Jingjing Wang
Jing Huang
Chuanzhao Zhang
Yuanyuan Jin
Weiguo Sun
Shichang Li
Yunhong Chen

Frontiers in Chemistry

doi 10.3389/fchem.2020.00338

5,074 views
7 citations

Articles

Computational investigation of spin-resolved energy landscapes of FeC4H2+ and their astrochemical implications

Roles of Oxygen Vacancies in NiMoO4: A First-Principles Study

A unified non-empirical strength model

Proton Transfer and Nitro Rotation Tuned Photoisomerization of Artificial Base Pair-ZP

Different Effects of Mg and Si Doping on the Thermal Transport of Gallium Nitride

Comparison Between Electride Characteristics of Li3@B40 and Li3@C60

The Microstructure and Electronic Properties of Yttrium Oxide Doped With Cerium: A Theoretical Insight